#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/47/2214709.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2214709_Fobs loop_ _publ_author_name 'Chen, Jing-Rong' 'Sui, Yan' 'Luo, Qiu-Yan' 'Jiang, Run-Qing' _publ_section_title ; {\m-6,6'-Diethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}trinitratopraseodymium(III)zinc(II) ; _journal_coeditor_code HG2254 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2091 _journal_page_last m2092 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.6317 _cell_length_b 13.8782 _cell_length_c 21.1267 _exptl_crystal_F_000 1480.00 _reflns_d_resolution_high 0.7513 _[local]_cod_data_source_file hg2254Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60730b_0m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 370.10 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 20738.77 21843.24 473.50 o 4 0 0 25779.02 25565.26 558.76 o 6 0 0 18482.30 18441.63 413.14 o 8 0 0 980.23 975.60 67.45 o 10 0 0 2898.10 2863.63 207.22 o 1 1 0 36918.01 39446.09 846.36 o 2 1 0 3248.14 3616.85 87.32 o 3 1 0 23048.21 21449.96 331.22 o 4 1 0 132.81 138.46 12.35 o 5 1 0 3754.95 3973.49 72.11 o 6 1 0 669.44 694.98 26.54 o 7 1 0 7483.02 7622.52 146.00 o 8 1 0 367.47 227.09 41.25 o 9 1 0 6097.97 5910.64 215.00 o 10 1 0 53.54 28.08 70.47 o 11 1 0 532.21 524.95 218.03 o 0 2 0 106391.30 100497.50 2917.50 o 1 2 0 2222.50 2196.66 54.31 o 2 2 0 16895.13 17434.21 384.32 o 3 2 0 772.92 825.02 36.35 o 4 2 0 24421.40 24386.90 377.27 o 5 2 0 6020.32 6515.46 110.03 o 6 2 0 29962.83 30308.06 471.53 o 7 2 0 370.52 432.64 39.81 o 8 2 0 3648.95 3790.03 101.06 o 9 2 0 51.56 52.39 46.71 o 10 2 0 2467.54 2380.47 174.04 o 11 2 0 31.00 4.38 79.86 o 1 3 0 39063.60 39277.05 598.15 o 2 3 0 412.06 506.28 21.60 o 3 3 0 52889.23 52084.73 977.73 o 4 3 0 2970.91 2862.20 58.48 o 5 3 0 6380.20 6289.27 106.67 o 6 3 0 1080.60 1100.12 37.24 o 7 3 0 6736.67 6854.88 152.99 o 8 3 0 99.27 68.64 32.42 o 9 3 0 3941.69 4066.70 131.09 o 10 3 0 369.32 296.31 77.94 o 11 3 0 725.70 531.43 101.04 o 0 4 0 111179.28 112639.76 2939.81 o 1 4 0 20185.89 19751.77 332.09 o 2 4 0 37242.68 36753.27 616.86 o 3 4 0 101.34 132.53 15.74 o 4 4 0 24062.36 23637.62 453.77 o 5 4 0 1043.58 968.73 36.91 o 6 4 0 16580.28 16200.56 322.13 o 7 4 0 388.15 340.03 34.19 o 8 4 0 2528.53 2610.83 81.03 o 9 4 0 337.29 287.63 51.57 o 10 4 0 2406.62 2329.69 168.05 o 11 4 0 17.12 -7.54 87.51 o 1 5 0 57621.78 57941.14 962.13 o 2 5 0 4258.17 4268.04 72.15 o 3 5 0 21126.92 20589.20 351.23 o 4 5 0 4874.81 4828.55 106.73 o 5 5 0 22259.01 21704.91 422.31 o 6 5 0 730.60 693.29 37.87 o 7 5 0 3684.27 3499.00 93.56 o 8 5 0 9.77 -10.30 33.97 o 9 5 0 2720.19 2644.22 161.40 o 10 5 0 43.76 48.24 57.58 o 11 5 0 846.50 741.52 119.43 o 0 6 0 27256.29 28286.43 745.17 o 1 6 0 1017.66 849.02 24.12 o 2 6 0 52103.21 53331.35 813.95 o 3 6 0 982.66 1037.42 37.40 o 4 6 0 11555.37 11497.11 231.24 o 5 6 0 1019.59 992.12 40.92 o 6 6 0 2186.91 2279.15 69.00 o 7 6 0 567.53 555.74 40.31 o 8 6 0 4925.34 5056.87 127.61 o 9 6 0 5.33 34.25 41.87 o 10 6 0 1296.13 1346.57 85.91 o 1 7 0 22974.86 21293.95 360.08 o 2 7 0 4335.13 4286.11 74.75 o 3 7 0 7929.90 8010.25 146.12 o 4 7 0 291.07 263.55 26.01 o 5 7 0 13501.88 13084.66 265.10 o 6 7 0 483.15 498.14 36.32 o 7 7 0 8294.92 8091.30 180.91 o 8 7 0 457.57 362.21 43.70 o 9 7 0 1374.51 1398.71 107.24 o 10 7 0 261.19 230.81 56.92 o 0 8 0 7516.02 7725.56 216.53 o 1 8 0 75.93 81.84 16.56 o 2 8 0 35501.03 35242.23 543.33 o 3 8 0 262.30 273.07 25.61 o 4 8 0 13749.00 13552.17 272.71 o 5 8 0 624.79 532.40 34.72 o 6 8 0 5516.42 5401.41 128.49 o 7 8 0 54.13 20.26 33.75 o 8 8 0 5245.31 5196.42 134.77 o 9 8 0 10.00 -6.25 46.35 o 10 8 0 371.45 313.71 62.19 o 1 9 0 33112.69 33271.85 623.02 o 2 9 0 249.44 263.20 21.82 o 3 9 0 1766.42 1729.95 55.74 o 4 9 0 8.82 5.01 23.76 o 5 9 0 20828.86 20323.09 463.48 o 6 9 0 794.68 717.47 45.50 o 7 9 0 2864.17 2882.60 90.36 o 8 9 0 6.80 20.00 41.86 o 9 9 0 951.11 800.65 63.97 o 10 9 0 2.12 -7.56 85.55 o 0 10 0 3108.24 3081.34 103.61 o 1 10 0 349.26 315.76 31.41 o 2 10 0 15995.82 16011.11 317.20 o 3 10 0 922.51 951.53 61.72 o 4 10 0 7672.63 7332.69 161.29 o 5 10 0 546.33 553.00 59.30 o 6 10 0 1906.09 1834.46 101.66 o 7 10 0 49.04 21.47 38.93 o 8 10 0 4746.21 4588.79 128.79 o 9 10 0 1.28 11.85 51.65 o 1 11 0 14463.66 14106.11 318.49 o 2 11 0 789.18 884.63 96.56 o 3 11 0 6500.12 6377.13 150.39 o 4 11 0 599.95 621.91 42.51 o 5 11 0 7729.36 7771.59 175.50 o 6 11 0 82.76 25.78 37.19 o 7 11 0 2558.96 2540.97 88.95 o 8 11 0 7.95 12.11 48.06 o 9 11 0 823.77 728.89 81.85 o 0 12 0 5531.80 5383.75 167.95 o 1 12 0 586.61 533.28 49.49 o 2 12 0 17748.40 17193.83 394.26 o 3 12 0 209.28 181.45 32.84 o 4 12 0 3631.63 3640.97 100.07 o 5 12 0 193.86 153.23 37.93 o 6 12 0 1812.65 1751.52 73.04 o 7 12 0 378.85 426.18 52.73 o 8 12 0 2399.06 2458.19 131.82 o 1 13 0 6583.77 6591.01 370.57 o 2 13 0 412.75 371.11 44.45 o 3 13 0 4450.70 4408.05 130.38 o 4 13 0 1946.82 1858.72 70.28 o 5 13 0 4593.98 4650.09 123.91 o 6 13 0 499.04 520.09 52.81 o 7 13 0 2759.00 2646.74 97.95 o 8 13 0 9.54 38.99 126.44 o 1 14 0 586.33 549.62 60.55 o 2 14 0 2000.32 2251.65 87.39 o 3 14 0 7.07 -4.21 40.24 o 4 14 0 4759.26 4725.78 262.05 o 5 14 0 275.01 300.20 48.04 o 6 14 0 3391.49 3359.38 112.20 o 7 14 0 253.07 345.43 60.83 o 1 15 0 3485.45 3357.10 211.09 o 2 15 0 385.29 479.76 127.40 o 3 15 0 4210.49 4353.54 137.67 o 4 15 0 103.41 32.11 50.56 o 5 15 0 2245.57 2060.90 114.07 o 6 15 0 42.49 23.59 53.30 o 1 16 0 188.28 265.03 107.88 o 2 16 0 2609.39 2656.68 191.99 o 3 16 0 7.55 5.71 51.43 o 4 16 0 1799.79 1749.43 108.98 o 5 16 0 24.52 28.34 60.62 o 1 17 0 3427.98 3564.45 236.19 o 2 17 0 17.24 -38.45 104.54 o 3 17 0 2633.68 3206.98 321.70 o 4 17 0 119.56 63.87 64.64 o 1 18 0 58.19 59.41 110.42 o 2 18 0 777.63 581.46 140.59 o 1 0 1 22015.21 22159.53 472.40 o 2 0 1 1089.31 1183.47 25.52 o 3 0 1 5467.95 5280.26 95.16 o 4 0 1 6877.58 7231.02 117.98 o 5 0 1 115.96 91.64 14.29 o 6 0 1 1127.46 1183.01 37.78 o 7 0 1 331.97 329.25 25.11 o 8 0 1 248.02 175.08 41.92 o 9 0 1 1119.32 1002.61 85.20 o 10 0 1 178.82 204.24 75.84 o 11 0 1 113.62 -13.75 85.12 o -11 1 1 304.86 212.43 90.34 o -10 1 1 33.98 0.28 70.18 o -9 1 1 2003.37 2079.47 87.15 o -8 1 1 1507.81 1562.36 69.39 o -7 1 1 460.03 541.85 31.14 o -6 1 1 1562.94 1643.29 44.43 o -5 1 1 5195.22 5400.43 90.49 o -4 1 1 18.38 42.10 10.95 o -3 1 1 4849.35 4920.13 79.74 o -2 1 1 19077.43 19518.48 297.42 o -1 1 1 994.61 931.19 21.28 o 1 1 1 981.20 928.59 24.87 o 2 1 1 18820.10 19249.70 326.68 o 3 1 1 4622.47 4691.79 87.59 o 4 1 1 84.85 119.57 23.27 o 5 1 1 4905.52 5009.60 89.82 o 6 1 1 1921.23 1890.26 43.20 o 7 1 1 409.44 415.30 29.44 o 8 1 1 1332.86 1292.98 66.27 o 9 1 1 2137.47 1986.70 111.25 o 10 1 1 35.07 33.87 68.15 o 11 1 1 330.08 289.04 92.91 o -11 2 1 224.52 177.82 88.51 o -10 2 1 182.17 104.15 68.27 o -9 2 1 1073.24 1141.83 71.97 o -8 2 1 3638.83 3715.05 98.17 o -7 2 1 415.93 410.07 34.11 o -6 2 1 1727.68 1679.10 47.06 o -5 2 1 1890.59 1969.96 42.76 o -4 2 1 3224.18 3436.50 62.36 o -3 2 1 7220.99 7148.17 122.16 o -2 2 1 1440.59 1597.50 32.71 o -1 2 1 3075.92 3578.51 64.18 o 0 2 1 13.82 -4.58 4.58 o 1 2 1 3355.69 3800.45 101.68 o 2 2 1 1694.95 1790.66 45.81 o 3 2 1 6860.60 6772.53 123.82 o 4 2 1 3178.72 3408.19 83.80 o 5 2 1 2074.87 2082.32 43.04 o 6 2 1 1683.80 1747.12 42.16 o 7 2 1 423.30 377.08 31.58 o 8 2 1 3733.06 3549.12 96.97 o 9 2 1 998.74 1180.56 70.21 o 10 2 1 219.23 142.23 75.98 o 11 2 1 234.80 145.33 80.08 o -11 3 1 370.50 208.13 89.49 o -10 3 1 25.79 19.18 53.90 o -9 3 1 832.63 800.49 53.68 o -8 3 1 650.31 627.51 44.78 o -7 3 1 495.71 500.12 36.73 o -6 3 1 870.52 849.83 39.16 o -5 3 1 2102.92 1931.99 42.10 o -4 3 1 369.03 396.21 15.21 o -3 3 1 10372.47 10158.11 199.68 o -2 3 1 7935.78 8022.97 140.80 o -1 3 1 3104.91 3184.45 53.26 o 0 3 1 17.33 6.26 7.44 o 1 3 1 3216.53 3278.43 58.92 o 2 3 1 8185.19 8206.02 159.18 o 3 3 1 10635.73 10145.44 199.71 o 4 3 1 433.21 382.02 24.38 o 5 3 1 2218.89 2083.67 48.17 o 6 3 1 920.09 933.60 36.02 o 7 3 1 484.16 484.79 36.45 o 8 3 1 637.10 630.37 43.71 o 9 3 1 838.31 867.57 69.48 o 10 3 1 33.60 15.53 69.38 o 11 3 1 335.09 270.10 93.42 o -11 4 1 190.57 111.85 91.86 o -10 4 1 442.97 456.95 78.91 o -9 4 1 466.60 397.22 48.12 o -8 4 1 1544.21 1597.21 62.52 o -7 4 1 300.32 248.43 33.63 o -6 4 1 1766.26 1697.62 55.72 o -5 4 1 508.75 504.77 29.10 o -4 4 1 2741.13 2836.26 66.96 o -3 4 1 2879.80 3095.04 62.66 o -2 4 1 3470.05 3475.95 76.28 o -1 4 1 539.60 607.99 17.30 o 0 4 1 39.49 23.66 8.07 o 1 4 1 621.76 663.04 16.96 o 2 4 1 4089.27 3948.20 90.51 o 3 4 1 3115.91 3375.81 162.55 o 4 4 1 2564.18 2481.69 84.72 o 5 4 1 423.20 398.57 28.52 o 6 4 1 1735.08 1770.17 76.67 o 7 4 1 337.64 319.04 34.63 o 8 4 1 1502.16 1575.85 72.77 o 9 4 1 482.58 443.43 45.51 o 10 4 1 388.47 320.31 63.62 o 11 4 1 198.89 151.95 93.12 o -11 5 1 362.76 407.29 95.17 o -10 5 1 105.43 120.14 59.11 o -9 5 1 465.92 482.10 50.47 o -8 5 1 689.82 608.24 48.22 o -7 5 1 2071.16 2182.00 70.13 o -6 5 1 531.10 575.28 40.68 o -5 5 1 4930.45 4919.66 111.88 o -4 5 1 4167.02 4276.18 94.80 o -3 5 1 13910.16 14283.83 242.42 o -2 5 1 5070.11 5105.26 84.61 o -1 5 1 1632.90 1643.59 40.24 o 0 5 1 2428.86 2407.73 62.40 o 1 5 1 1935.85 1931.50 37.24 o 2 5 1 4980.22 5138.84 86.78 o 3 5 1 13617.81 13496.77 316.78 o 4 5 1 3897.40 4041.81 94.45 o 5 5 1 4866.12 4966.69 160.53 o 6 5 1 450.36 424.89 32.98 o 7 5 1 2140.25 2136.31 84.66 o 8 5 1 650.76 536.88 44.11 o 9 5 1 631.29 619.14 51.69 o 10 5 1 153.55 234.85 63.50 o 11 5 1 356.44 267.43 141.66 o -10 6 1 507.50 509.47 57.05 o -9 6 1 44.20 11.16 39.68 o -8 6 1 1353.14 1376.09 60.00 o -7 6 1 1995.10 1913.85 72.32 o -6 6 1 1763.68 1825.07 61.90 o -5 6 1 713.47 809.71 37.87 o -4 6 1 2784.77 2746.26 86.61 o -3 6 1 691.13 674.94 24.51 o -2 6 1 380.57 370.07 15.29 o -1 6 1 1354.49 1364.66 33.38 o 0 6 1 7584.91 7206.29 140.76 o 1 6 1 1651.28 1574.19 34.00 o 2 6 1 353.98 321.52 14.09 o 3 6 1 744.39 708.67 23.53 o 4 6 1 2599.29 2571.98 69.30 o 5 6 1 713.32 634.87 35.76 o 6 6 1 1986.20 2028.53 85.22 o 7 6 1 2057.45 1968.78 67.15 o 8 6 1 1306.62 1200.15 58.63 o 9 6 1 29.54 -3.11 42.92 o 10 6 1 546.54 542.02 60.55 o -10 7 1 733.79 753.06 67.25 o -9 7 1 346.22 311.34 49.27 o -8 7 1 226.73 195.20 47.97 o -7 7 1 1617.48 1554.65 62.55 o -6 7 1 618.88 599.92 38.78 o -5 7 1 1700.73 1705.76 56.78 o -4 7 1 3112.77 2961.95 77.77 o -3 7 1 1223.95 1168.77 51.98 o -2 7 1 502.96 454.00 18.29 o -1 7 1 260.63 323.91 23.85 o 0 7 1 400.44 509.05 21.56 o 1 7 1 408.77 447.23 27.60 o 2 7 1 533.20 480.25 27.83 o 3 7 1 1323.81 1216.33 33.49 o 4 7 1 3334.04 3178.98 87.66 o 5 7 1 1784.78 1750.71 56.06 o 6 7 1 547.14 546.48 38.55 o 7 7 1 1609.11 1585.23 85.60 o 8 7 1 172.88 102.66 39.97 o 9 7 1 323.65 197.96 48.93 o 10 7 1 708.36 752.40 64.89 o -10 8 1 634.38 570.63 65.46 o -9 8 1 91.53 47.31 45.93 o -8 8 1 155.21 106.78 42.12 o -7 8 1 725.47 733.16 48.65 o -6 8 1 222.61 240.11 34.40 o -5 8 1 273.08 267.03 30.37 o -4 8 1 1016.34 1099.28 72.10 o -3 8 1 391.31 387.66 23.10 o -2 8 1 1035.43 1088.53 37.75 o -1 8 1 3394.07 3317.61 72.44 o 0 8 1 3078.34 2991.05 67.52 o 1 8 1 3386.84 3164.36 74.60 o 2 8 1 1102.59 1079.89 28.82 o 3 8 1 420.45 414.63 37.00 o 4 8 1 967.82 1033.74 42.15 o 5 8 1 261.02 262.64 30.02 o 6 8 1 244.32 261.24 34.81 o 7 8 1 801.06 864.23 64.35 o 8 8 1 195.48 216.90 43.69 o 9 8 1 97.63 68.14 47.86 o 10 8 1 639.67 587.42 65.71 o -10 9 1 587.36 505.48 158.68 o -9 9 1 113.91 90.11 48.88 o -8 9 1 171.69 169.71 44.29 o -7 9 1 543.31 569.45 52.96 o -6 9 1 127.08 129.63 33.89 o -5 9 1 687.12 610.42 40.34 o -4 9 1 3059.44 3141.37 89.23 o -3 9 1 53.29 59.09 22.45 o -2 9 1 1632.78 1788.90 47.62 o -1 9 1 908.11 926.21 33.27 o 0 9 1 721.27 835.00 31.26 o 1 9 1 809.33 877.22 32.38 o 2 9 1 1859.33 1936.18 64.96 o 3 9 1 49.05 35.79 21.85 o 4 9 1 3042.43 3079.18 84.77 o 5 9 1 677.37 719.53 43.96 o 6 9 1 141.88 103.65 32.35 o 7 9 1 520.32 462.93 46.09 o 8 9 1 159.00 99.30 43.26 o 9 9 1 133.93 81.61 50.90 o 10 9 1 624.97 580.63 79.68 o -9 10 1 7.54 -6.32 51.00 o -8 10 1 334.35 363.60 53.33 o -7 10 1 701.99 634.75 52.15 o -6 10 1 1205.78 1031.91 53.50 o -5 10 1 76.85 22.88 29.59 o -4 10 1 1663.01 1695.69 59.13 o -3 10 1 1581.37 1625.48 54.57 o -2 10 1 31.74 16.15 23.17 o -1 10 1 2383.54 2401.05 62.51 o 0 10 1 185.03 139.70 21.80 o 1 10 1 2470.46 2500.42 62.15 o 2 10 1 52.77 25.90 22.57 o 3 10 1 1615.03 1626.93 94.97 o 4 10 1 1820.58 1700.26 74.79 o 5 10 1 82.07 66.19 29.40 o 6 10 1 1091.42 1004.85 51.93 o 7 10 1 735.97 682.32 51.09 o 8 10 1 365.29 370.81 50.84 o 9 10 1 6.02 15.79 54.39 o -9 11 1 410.49 296.84 61.39 o -8 11 1 229.27 181.84 52.84 o -7 11 1 792.22 793.82 55.05 o -6 11 1 285.06 188.78 38.96 o -5 11 1 500.05 494.82 41.73 o -4 11 1 838.43 847.72 46.34 o -3 11 1 394.64 367.72 33.26 o -2 11 1 88.44 66.44 30.41 o -1 11 1 1446.62 1577.07 57.62 o 0 11 1 8.16 9.02 22.68 o 1 11 1 1359.74 1509.72 72.18 o 2 11 1 107.48 73.35 30.32 o 3 11 1 483.95 429.71 36.36 o 4 11 1 890.77 978.90 48.13 o 5 11 1 510.56 485.05 41.00 o 6 11 1 311.13 260.12 39.40 o 7 11 1 785.52 719.82 54.86 o 8 11 1 210.22 132.99 52.38 o 9 11 1 438.95 470.87 76.84 o -8 12 1 404.04 346.68 69.98 o -7 12 1 575.09 622.38 57.46 o -6 12 1 624.83 610.20 50.74 o -5 12 1 45.89 40.00 36.49 o -4 12 1 226.94 222.10 41.51 o -3 12 1 1195.34 1095.42 59.07 o -2 12 1 38.99 29.43 32.99 o -1 12 1 697.72 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